Bufobutanoic Acid
PubChem CID: 10612485
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bufobutanoic Acid, CHEMBL1760552, 4-(2-(5-hydroxy-1H-indol-3-yl)ethylamino)-4-oxobutanoic acid, 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid, SCHEMBL22804772, BDBM50341140, AKOS004119446 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C14H16N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGOQFBPGMIWJLR-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.009 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.089 |
| Compound Name | Bufobutanoic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.111 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1578104 |
| Inchi | InChI=1S/C14H16N2O4/c17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20/h1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20) |
| Smiles | C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)CCC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all